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80826-08-0 | Acetic acid, [[2,3-dibromo-7-ethyl-4-(4-ethylphenyl)-1-naphthalenyl]oxy]-
CAS No: 80826-08-0 Catalog No: AG005IP1 MDL No:
Product Description
Catalog Number:
AG005IP1
Chemical Name:
Acetic acid, [[2,3-dibromo-7-ethyl-4-(4-ethylphenyl)-1-naphthalenyl]oxy]-
CAS Number:
80826-08-0
Molecular Formula:
C22H20Br2O3
Molecular Weight:
492.2004
IUPAC Name:
2-[2,3-dibromo-7-ethyl-4-(4-ethylphenyl)naphthalen-1-yl]oxyacetic acid
InChI:
InChI=1S/C22H20Br2O3/c1-3-13-5-8-15(9-6-13)19-16-10-7-14(4-2)11-17(16)22(21(24)20(19)23)27-12-18(25)26/h5-11H,3-4,12H2,1-2H3,(H,25,26)
InChI Key:
GRNPBYPVTQIEJT-UHFFFAOYSA-N
SMILES:
CCc1ccc2c(c1)c(OCC(=O)O)c(c(c2c1ccc(cc1)CC)Br)Br
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.976g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
492.207g/mol
Monoisotopic Mass:
489.978g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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